ACCESSION: MSBNK-RIKEN_NPDepo-NGA02146
RECORD_TITLE: 6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: 6-Hydroxyhyoscyamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₃NO₄
CH$EXACT_MASS: 305.3772
CH$SMILES: CN1[C@@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1C(O)C2
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13?,14?,15+,16?/m1/s1
CH$LINK: CAS 55869-99-3
CH$LINK: CHEMSPIDER 20126552
CH$LINK: INCHIKEY WTQYWNWRJNXDEG-GVNIGQRWSA-N
CH$LINK: PUBCHEM CID:134693125

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0309000000-9d404b3480bf3e48d0d5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  139.4 0.73 0
  139.5 2.13 2
  139.6 4.78 4
  139.7 9.17 9
  139.8 15.38 15
  139.9 22.31 22
  140.0 27.82 27
  140.1 30.36 30
  140.2 30.07 30
  140.3 27.54 27
  140.4 22.55 22
  140.5 15.04 15
  140.6 6.94 6
  140.7 1.22 1
  305.4 0.9 0
  305.5 2.64 2
  305.6 6.72 6
  305.7 14.72 14
  305.8 28.32 28
  305.9 47.93 47
  306.0 70.48 70
  306.1 89.71 89
  306.2 100.0 99
  306.3 98.67 98
  306.4 84.66 84
  306.5 59.19 59
  306.6 29.44 29
  306.7 6.54 6
  306.8 0.0 0
//